pygfnff 0.0.3

A Python Library for GFN-FF.

PyGFNFF

This is a Python version for GFN-FF based on F2PY.

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Usage

There is an ase.Calculator subclass termed GFNFF for non-PBC system. And a more low function called gfnff can be found in the code.

from ase import Atoms
from ase.build import molecule
from ase.optimize import BFGS
from scipy.spatial.distance import pdist

from pygfnff import GFNFF

atoms = Atoms(molecule("CO"), calculator=GFNFF())
opt = BFGS(atoms, logfile="-", trajectory=None)
opt.run(fmax=0.03, steps=50)
print(f"Energy: {e:.3f}eV")
print(f"C=O Length: {bl:.3f}\u212b")

# Output:
#       Step     Time          Energy          fmax
# BFGS:    0 19:56:53       -9.188347        2.478131
# BFGS:    1 19:56:53       -9.050233        7.166941
# BFGS:    2 19:56:53       -9.215231        0.433918
# BFGS:    3 19:56:53       -9.215990        0.070653
# BFGS:    4 19:56:53       -9.216011        0.000889
# Energy: -9.216eV
# C=O Length: 1.129Å

Reference

1. S.Spicher, S.Grimme. Robust Atomistic Modeling of Materials, Organometallic, and Biochemical Systems (2020), DOI: https://doi.org/10.1002/anie.202004239
2. A standalone library of the GFN-FF method. https://github.com/pprcht/gfnff/